1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid

C6HF17O3S2 — CID 139595603

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C6HF17O3S2/c7-1(8,3(11,12)5(15,16)27(24,25)26)2(9,10)4(13,14)6(17,18)28(19,20,21,22)23/h(H,24,25,26)
InChIKeyJNOLGTOUEXKSDY-UHFFFAOYSA-N
MW508.17 g/mol
LogP5.90
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid (PubChem CID 139595603) has the molecular formula C6HF17O3S2 and a molecular weight of 508.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid
PubChem CID139595603
Molecular FormulaC6HF17O3S2
Molecular Weight508.17 g/mol
Exact Mass507.91
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C6HF17O3S2/c7-1(8,3(11,12)5(15,16)27(24,25)26)2(9,10)4(13,14)6(17,18)28(19,20,21,22)23/h(H,24,25,26)
InChIKeyJNOLGTOUEXKSDY-UHFFFAOYSA-N
XLogP5.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.17
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid with MolForge

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Related Compounds

Perfluorohexanesulfonic Acid
CID 67734
1-Hexanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
CID 67918
Perfluoroheptanesulfonic acid
CID 67820
Perfluoropentanesulfonic acid
CID 75922
Tridecafluoro-1-hexanesulfinic acid
CID 10971025
5H-Perfluorohexanesulfonic acid
CID 139594766
4-(Pentafluorosulfanyl)perfluorobutyl sulfonic acid
CID 131717604
9-(Pentafluorosulfanyl)perfluorononyl sulfonic acid
CID 139595118
5-(Pentafluorosulfanyl)perfluoropentyl sulfonic acid
CID 139595395
Perfluoro-3-(pentafluoro-lambda6-sulfanyl)-1-propanesulfonic acid
CID 139595495
7-(Pentafluorosulfanyl)perfluoroheptyl sulfonic acid
CID 139596366
8-(Pentafluorosulfanyl)perfluorooctyl sulfonic acid
CID 139596679

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid (CID 139595603) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid?
The InChIKey is JNOLGTOUEXKSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF17O3S2/c7-1(8,3(11,12)5(15,16)27(24,25)26)2(9,10)4(13,14)6(17,18)28(19,20,21,22)23/h(H,24,25,26).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid has a molecular weight of 508.17 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(pentafluoro-λ6-sulfanyl)hexane-1-sulfonic acid is sourced from PubChem (CID 139595603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).